azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone

C20H31N3O2 — CID 10593648

IUPACazepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESO=C(c1cccc(CN2CCN(CCO)CC2)c1)N1CCCCCC1
InChIInChI=1S/C20H31N3O2/c24-15-14-21-10-12-22(13-11-21)17-18-6-5-7-19(16-18)20(25)23-8-3-1-2-4-9-23/h5-7,16,24H,1-4,8-15,17H2
InChIKeyDRBAAJDUTMDNTA-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.81
Rot. Bonds5

About azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone

azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 10593648) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID10593648
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nameazepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESO=C(c1cccc(CN2CCN(CCO)CC2)c1)N1CCCCCC1
InChIInChI=1S/C20H31N3O2/c24-15-14-21-10-12-22(13-11-21)17-18-6-5-7-19(16-18)20(25)23-8-3-1-2-4-9-23/h5-7,16,24H,1-4,8-15,17H2
InChIKeyDRBAAJDUTMDNTA-UHFFFAOYSA-N
XLogP1.81
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Benzoyl-1-piperazinyl)-1-propanone
CID 4223812
N,N'-dibenzoylpiperazine
CID 80185
3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183680
N,N-bis(2-hydroxypropyl)benzamide
CID 11470407
3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155533321
3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155560346
N-(2-keto-2-morpholino-ethyl)-3-methyl-benzamide
CID 16608759
1,4-Bis(3-methylbenzoyl)-1,4-diazepane
CID 576845
4-Piperidinemethanol, 1-benzoyl-
CID 10262870
[3-(4-Methyl-piperazin-1-ylmethyl)-phenyl]-piperidin-1-yl-methanone
CID 10828160
(4-Benzyl-1,4-diazepan-1-yl)-phenylmethanone
CID 40139042
N,N-Diethyl-4-{[4-(2-hydroxy-ethyl)-piperazin-1-yl]-phenyl-methyl}-benzamide
CID 44276042

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone (CID 10593648) is azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone is O=C(c1cccc(CN2CCN(CCO)CC2)c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is DRBAAJDUTMDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c24-15-14-21-10-12-22(13-11-21)17-18-6-5-7-19(16-18)20(25)23-8-3-1-2-4-9-23/h5-7,16,24H,1-4,8-15,17H2.
What are the key properties of azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 345.49 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 10593648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).